(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

C28H29Cl4N3O4S — CID 100584550

About (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100584550) has the molecular formula C28H29Cl4N3O4S and a molecular weight of 645.44 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 100584550
• Molecular Formula: C28H29Cl4N3O4S
• Molecular Weight: 645.44 g/mol
• Exact Mass: 643.06
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H29Cl4N3O4S/c1-3-12-33-28(37)26(4-2)34(17-19-10-11-20(29)16-25(19)32)27(36)18-35(23-14-21(30)13-22(31)15-23)40(38,39)24-8-6-5-7-9-24/h5-11,13-16,26H,3-4,12,17-18H2,1-2H3,(H,33,37)/t26-/m1/s1
• InChIKey: MHWPFFCZZRVOLT-AREMUKBSSA-N
• XLogP: 6.83
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.44
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 100584550) is (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?

The InChIKey is MHWPFFCZZRVOLT-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29Cl4N3O4S/c1-3-12-33-28(37)26(4-2)34(17-19-10-11-20(29)16-25(19)32)27(36)18-35(23-14-21(30)13-22(31)15-23)40(38,39)24-8-6-5-7-9-24/h5-11,13-16,26H,3-4,12,17-18H2,1-2H3,(H,33,37)/t26-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 645.44 g/mol, XLogP of 6.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100584550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).